2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane

C15H20N2OS — CID 106352727

IUPAC2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane
SMILESCC(C)C1CCOC(c2nc3ccccc3s2)CN1
InChIInChI=1S/C15H20N2OS/c1-10(2)11-7-8-18-13(9-16-11)15-17-12-5-3-4-6-14(12)19-15/h3-6,10-11,13,16H,7-9H2,1-2H3
InChIKeyKDSJRKMUJAUKER-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.37
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane

2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane (PubChem CID 106352727) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane
PubChem CID106352727
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane
SMILESCC(C)C1CCOC(c2nc3ccccc3s2)CN1
InChIInChI=1S/C15H20N2OS/c1-10(2)11-7-8-18-13(9-16-11)15-17-12-5-3-4-6-14(12)19-15/h3-6,10-11,13,16H,7-9H2,1-2H3
InChIKeyKDSJRKMUJAUKER-UHFFFAOYSA-N
XLogP3.37
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,3-benzothiazol-2-yl)morpholin-2-amine
CID 175499040
(3R)-3-(1,3-benzothiazol-2-yl)morpholine
CID 96788923
2-(3-methyloxiran-2-yl)-1,3-benzothiazole
CID 72744188
2-[(2-ethyl-5-propan-2-ylpiperazin-1-yl)methyl]-1,3-benzothiazole
CID 104632195
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
CID 2121164
2-[(2S)-2,3-dihydro-1,3-benzothiazol-2-yl]-1,3-benzothiazole
CID 129361833
5-propan-2-yl-1,4-oxazepane-2-carbonitrile
CID 106352707
5-(1,3-benzothiazol-2-yl)-2-methyl-1,4-thiazinane 1-oxide
CID 66244127
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
2-(2,3-dihydro-1H-indol-2-yl)-1,3-benzothiazole
CID 43196878
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 66838715

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane (CID 106352727) is 2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane is CC(C)C1CCOC(c2nc3ccccc3s2)CN1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane?
The InChIKey is KDSJRKMUJAUKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-10(2)11-7-8-18-13(9-16-11)15-17-12-5-3-4-6-14(12)19-15/h3-6,10-11,13,16H,7-9H2,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane?
2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane has a molecular weight of 276.40 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-5-propan-2-yl-1,4-oxazepane is sourced from PubChem (CID 106352727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).